Back to Search
Thiobarbituric Acid
CAS: 504-17-6 | C4H4N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
504-17-6
Molecular Formula:
C4H4N2O2S
Molecular Weight:
144.155 g/mol
Names and Synonyms:
Thiobarbituric Acid
4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-
Barbituric acid, 2-thio-
Dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione
2-Thiobarbituric acid
Thiobarbituric acid
2-Mercapto-4,6-dihydroxypyrimidine
2-Thio-4,6-dioxypyrimidine
Bathyran
2-Mercaptobarbituric acid
Austranal
2-Mercaptopyrimidine-4,6-diol
4,6-Dihydroxy-2-mercaptopyrimidine
Hexahydropyrimidine-4,6-dione-2-thione
1,2,3,4,5,6-Hexahydro-4,6-dioxopyrimidine-2-thione
NSC 4733
2-Thiopyrimidine-4,6-diol
2-Thioxodihydropyrimidine-4,6(1H,5H)-dione
2-Thioxo-dihydro-pyrimidine-4,6-dione
2-Thioxopyrimidine-4,6-dione
2-Mercaptopyrimidine-4,6(1H,5H)-dione
2-Sulfanyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
2-Sulfanylidene-1,3-diazinane-4,6-dione
Identifiers:
SMILES:
OC1=NC(=S)N=C(O)C1
InChI:
InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.155 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.999348368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.18 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.588 | RDKit |
| cas-name | Thiobarbituric acid None | Legacy Database |
| wikipedia-name | Thiobarbituric acid None | Legacy Database |
| cas-melting-point | 245 °C None | Legacy Database |
| molecular_mass | 144.15 g/mol | Legacy Database |
| density | 1.66 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiobarbituric_acid None | Legacy Database |
| cas-canonical-smile | O=C1NC(=S)NC(=O)C1 None | Legacy Database |
| cas-density | 1.661 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=RVBUGGBMJDPOST-UHFFFAOYSA-N None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.342600000000004 | RDKit |
